CID 483787

(4s)-6-chloro-5-hydroxy-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C17H10ClF3N2O2
SMILES
C1=CC=C(C=C1)C#C[C@]2(C3=C(C=CC(=C3O)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C17H10ClF3N2O2/c18-11-6-7-12-13(14(11)24)16(17(19,20)21,23-15(25)22-12)9-8-10-4-2-1-3-5-10/h1-7,24H,(H2,22,23,25)/t16-/m0/s1
InChIKey
DQXSYOAXKHONNK-INIZCTEOSA-N
Compound name
(4S)-6-chloro-5-hydroxy-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.0383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.04558 181.8
[M+Na]+ 389.02752 194.1
[M-H]- 365.03102 177.1
[M+NH4]+ 384.07212 191.8
[M+K]+ 405.00146 182.0
[M+H-H2O]+ 349.03556 166.5
[M+HCOO]- 411.03650 182.1
[M+CH3COO]- 425.05215 187.7
[M+Na-2H]- 387.01297 183.5
[M]+ 366.03775 169.9
[M]- 366.03885 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.